8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

C24H22ClN9O — CID 51346940

IUPAC8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1
InChIInChI=1S/C24H22ClN9O/c1-32-14-17(13-28-32)20-7-2-16-12-26-23(30-22(16)21(20)25)29-18-3-5-19(6-4-18)34-15-27-24(31-34)33-8-10-35-11-9-33/h2-7,12-15H,8-11H2,1H3,(H,26,29,30)
InChIKeyGIIITGYQMLZQJE-UHFFFAOYSA-N
MW487.96 g/mol
LogP3.84
Rot. Bonds5

About 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine

8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (PubChem CID 51346940) has the molecular formula C24H22ClN9O and a molecular weight of 487.96 g/mol. Its IUPAC name is 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound Name8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
PubChem CID51346940
Molecular FormulaC24H22ClN9O
Molecular Weight487.96 g/mol
Exact Mass487.16
IUPAC Name8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine
SMILESCn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1
InChIInChI=1S/C24H22ClN9O/c1-32-14-17(13-28-32)20-7-2-16-12-26-23(30-22(16)21(20)25)29-18-3-5-19(6-4-18)34-15-27-24(31-34)33-8-10-35-11-9-33/h2-7,12-15H,8-11H2,1H3,(H,26,29,30)
InChIKeyGIIITGYQMLZQJE-UHFFFAOYSA-N
XLogP3.84
TPSA98.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The IUPAC name of 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine (CID 51346940) is 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is Cn1cc(-c2ccc3cnc(Nc4ccc(-n5cnc(N6CCOCC6)n5)cc4)nc3c2Cl)cn1.
What is the InChIKey of 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
The InChIKey is GIIITGYQMLZQJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN9O/c1-32-14-17(13-28-32)20-7-2-16-12-26-23(30-22(16)21(20)25)29-18-3-5-19(6-4-18)34-15-27-24(31-34)33-8-10-35-11-9-33/h2-7,12-15H,8-11H2,1H3,(H,26,29,30).
What are the key properties of 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine?
8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine has a molecular weight of 487.96 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-7-(1-methylpyrazol-4-yl)-N-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 51346940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).